vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:49:06 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.224 0.484- 5 1.64 6 1.65 2 0.547 0.464 0.398- 6 1.63 8 1.64 3 0.332 0.362 0.669- 7 1.63 5 1.64 4 0.366 0.592 0.547- 7 1.66 8 1.68 5 0.333 0.229 0.574- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.599 0.316 0.440- 12 1.50 11 1.50 2 1.63 1 1.65 7 0.294 0.521 0.679- 14 1.47 13 1.49 3 1.63 4 1.66 8 0.500 0.613 0.449- 17 1.45 16 1.48 2 1.64 4 1.68 9 0.331 0.110 0.663- 5 1.49 10 0.216 0.232 0.481- 5 1.49 11 0.665 0.241 0.328- 6 1.50 12 0.695 0.327 0.554- 6 1.50 13 0.146 0.524 0.693- 7 1.49 14 0.342 0.561 0.812- 7 1.47 15 0.341 0.807 0.418- 18 0.74 16 0.507 0.680 0.317- 8 1.48 17 0.596 0.678 0.536- 8 1.45 18 0.330 0.792 0.490- 15 0.74 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.469652240 0.224128030 0.483657850 0.546857770 0.464233530 0.398498110 0.331903130 0.362461210 0.669390770 0.365823530 0.591529660 0.547085910 0.332897510 0.228874270 0.573959480 0.598947700 0.315889270 0.439611580 0.294453020 0.520844960 0.678674750 0.500132250 0.613224190 0.449029100 0.330989780 0.109527430 0.662889040 0.215990380 0.231536100 0.481105730 0.665245520 0.241035760 0.327533660 0.694941390 0.326715540 0.554110650 0.146297400 0.524100800 0.692559710 0.342143680 0.560860950 0.812278120 0.340640070 0.807245750 0.417813040 0.507140960 0.679593170 0.317088240 0.596180880 0.678491240 0.536141790 0.329848950 0.792226120 0.489630470 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 10 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.46965224 0.22412803 0.48365785 0.54685777 0.46423353 0.39849811 0.33190313 0.36246121 0.66939077 0.36582353 0.59152966 0.54708591 0.33289751 0.22887427 0.57395948 0.59894770 0.31588927 0.43961158 0.29445302 0.52084496 0.67867475 0.50013225 0.61322419 0.44902910 0.33098978 0.10952743 0.66288904 0.21599038 0.23153610 0.48110573 0.66524552 0.24103576 0.32753366 0.69494139 0.32671554 0.55411065 0.14629740 0.52410080 0.69255971 0.34214368 0.56086095 0.81227812 0.34064007 0.80724575 0.41781304 0.50714096 0.67959317 0.31708824 0.59618088 0.67849124 0.53614179 0.32984895 0.79222612 0.48963047 position of ions in cartesian coordinates (Angst): 4.69652240 2.24128030 4.83657850 5.46857770 4.64233530 3.98498110 3.31903130 3.62461210 6.69390770 3.65823530 5.91529660 5.47085910 3.32897510 2.28874270 5.73959480 5.98947700 3.15889270 4.39611580 2.94453020 5.20844960 6.78674750 5.00132250 6.13224190 4.49029100 3.30989780 1.09527430 6.62889040 2.15990380 2.31536100 4.81105730 6.65245520 2.41035760 3.27533660 6.94941390 3.26715540 5.54110650 1.46297400 5.24100800 6.92559710 3.42143680 5.60860950 8.12278120 3.40640070 8.07245750 4.17813040 5.07140960 6.79593170 3.17088240 5.96180880 6.78491240 5.36141790 3.29848950 7.92226120 4.89630470 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3745612E+03 (-0.1431770E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -2919.04264312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40388659 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00722774 eigenvalues EBANDS = -269.05773210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.56115688 eV energy without entropy = 374.56838462 energy(sigma->0) = 374.56356613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3709769E+03 (-0.3579967E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -2919.04264312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40388659 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00455833 eigenvalues EBANDS = -640.04640887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.58426617 eV energy without entropy = 3.57970785 energy(sigma->0) = 3.58274673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9990103E+02 (-0.9955990E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -2919.04264312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40388659 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01777415 eigenvalues EBANDS = -739.96065800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.31676713 eV energy without entropy = -96.33454128 energy(sigma->0) = -96.32269185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4301034E+01 (-0.4289509E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -2919.04264312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40388659 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02449728 eigenvalues EBANDS = -744.26841558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.61780159 eV energy without entropy = -100.64229887 energy(sigma->0) = -100.62596735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8194480E-01 (-0.8192069E-01) number of electron 49.9999988 magnetization augmentation part 2.7074383 magnetization Broyden mixing: rms(total) = 0.22811E+01 rms(broyden)= 0.22802E+01 rms(prec ) = 0.27874E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -2919.04264312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40388659 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02405994 eigenvalues EBANDS = -744.34992304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.69974639 eV energy without entropy = -100.72380633 energy(sigma->0) = -100.70776637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) : 0.8771171E+01 (-0.3064165E+01) number of electron 49.9999992 magnetization augmentation part 2.1413891 magnetization Broyden mixing: rms(total) = 0.11937E+01 rms(broyden)= 0.11934E+01 rms(prec ) = 0.13282E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1958 1.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3021.63066663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.19895723 PAW double counting = 3160.57154563 -3098.96876530 entropy T*S EENTRO = 0.02393413 eigenvalues EBANDS = -638.29878665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.92857517 eV energy without entropy = -91.95250929 energy(sigma->0) = -91.93655321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8965991E+00 (-0.1726353E+00) number of electron 49.9999992 magnetization augmentation part 2.0503387 magnetization Broyden mixing: rms(total) = 0.48114E+00 rms(broyden)= 0.48107E+00 rms(prec ) = 0.58675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2718 1.1136 1.4300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3049.05028635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.39141990 PAW double counting = 4893.26580357 -4831.80109586 entropy T*S EENTRO = 0.02007817 eigenvalues EBANDS = -612.03310193 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03197606 eV energy without entropy = -91.05205423 energy(sigma->0) = -91.03866878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3821963E+00 (-0.5657554E-01) number of electron 49.9999992 magnetization augmentation part 2.0703135 magnetization Broyden mixing: rms(total) = 0.16626E+00 rms(broyden)= 0.16625E+00 rms(prec ) = 0.22745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 2.1706 1.1101 1.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3064.85956147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.66253420 PAW double counting = 5643.99401688 -5582.53960163 entropy T*S EENTRO = 0.01757647 eigenvalues EBANDS = -597.09995069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64977980 eV energy without entropy = -90.66735627 energy(sigma->0) = -90.65563863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8772089E-01 (-0.1326326E-01) number of electron 49.9999991 magnetization augmentation part 2.0722685 magnetization Broyden mixing: rms(total) = 0.43654E-01 rms(broyden)= 0.43631E-01 rms(prec ) = 0.88606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5523 2.4194 1.0924 1.0924 1.6049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3081.03403810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66040196 PAW double counting = 5943.26711212 -5881.86927995 entropy T*S EENTRO = 0.01716073 eigenvalues EBANDS = -581.77862212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56205891 eV energy without entropy = -90.57921965 energy(sigma->0) = -90.56777916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.1063919E-01 (-0.4212696E-02) number of electron 49.9999991 magnetization augmentation part 2.0628093 magnetization Broyden mixing: rms(total) = 0.29694E-01 rms(broyden)= 0.29682E-01 rms(prec ) = 0.54401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6580 2.5105 2.5105 0.9536 1.1578 1.1578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3090.81263071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04512072 PAW double counting = 5965.31658688 -5903.93317783 entropy T*S EENTRO = 0.01728174 eigenvalues EBANDS = -572.35980697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55141972 eV energy without entropy = -90.56870146 energy(sigma->0) = -90.55718030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.4804341E-02 (-0.1209586E-02) number of electron 49.9999991 magnetization augmentation part 2.0698068 magnetization Broyden mixing: rms(total) = 0.16405E-01 rms(broyden)= 0.16397E-01 rms(prec ) = 0.31275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6072 2.6577 2.3493 0.9296 1.1435 1.1435 1.4193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3092.81386528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96943365 PAW double counting = 5874.47882548 -5813.04711031 entropy T*S EENTRO = 0.01706995 eigenvalues EBANDS = -570.33578399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55622406 eV energy without entropy = -90.57329401 energy(sigma->0) = -90.56191404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2243892E-02 (-0.2025838E-03) number of electron 49.9999991 magnetization augmentation part 2.0692650 magnetization Broyden mixing: rms(total) = 0.11454E-01 rms(broyden)= 0.11453E-01 rms(prec ) = 0.21124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8107 3.6974 2.5476 2.1036 1.1566 1.1566 0.9354 1.0779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3095.28053277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05718243 PAW double counting = 5894.14246864 -5832.71090374 entropy T*S EENTRO = 0.01692735 eigenvalues EBANDS = -567.95881629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55846795 eV energy without entropy = -90.57539530 energy(sigma->0) = -90.56411040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.4935504E-02 (-0.3211529E-03) number of electron 49.9999991 magnetization augmentation part 2.0655314 magnetization Broyden mixing: rms(total) = 0.66471E-02 rms(broyden)= 0.66412E-02 rms(prec ) = 0.10675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7326 3.8872 2.4543 2.2769 0.9591 1.1203 1.1203 1.0213 1.0213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3097.74158055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.10589925 PAW double counting = 5905.42727079 -5843.99602750 entropy T*S EENTRO = 0.01680632 eigenvalues EBANDS = -565.55097821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56340346 eV energy without entropy = -90.58020977 energy(sigma->0) = -90.56900556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1752719E-02 (-0.3872906E-04) number of electron 49.9999991 magnetization augmentation part 2.0665141 magnetization Broyden mixing: rms(total) = 0.32876E-02 rms(broyden)= 0.32869E-02 rms(prec ) = 0.65966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9638 5.5480 2.6912 2.4271 1.5367 0.9430 1.1258 1.1258 1.1381 1.1381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3097.85746152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09774820 PAW double counting = 5901.30043858 -5839.86697556 entropy T*S EENTRO = 0.01680915 eigenvalues EBANDS = -565.43092146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56515617 eV energy without entropy = -90.58196532 energy(sigma->0) = -90.57075922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.3359331E-02 (-0.7673604E-04) number of electron 49.9999991 magnetization augmentation part 2.0673329 magnetization Broyden mixing: rms(total) = 0.33356E-02 rms(broyden)= 0.33333E-02 rms(prec ) = 0.48241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8609 5.8590 2.7297 2.3461 1.7275 0.9211 0.9211 1.0490 1.0490 1.0030 1.0030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3098.11725921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09011096 PAW double counting = 5899.09006600 -5837.65775272 entropy T*S EENTRO = 0.01681626 eigenvalues EBANDS = -565.16570324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56851551 eV energy without entropy = -90.58533177 energy(sigma->0) = -90.57412093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.3436893E-03 (-0.5680445E-05) number of electron 49.9999991 magnetization augmentation part 2.0670923 magnetization Broyden mixing: rms(total) = 0.20754E-02 rms(broyden)= 0.20752E-02 rms(prec ) = 0.32561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8722 6.1688 2.7203 2.5086 1.8217 1.1278 1.1278 1.0153 1.0153 0.8975 1.0954 1.0954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3098.13642766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08937574 PAW double counting = 5898.95518300 -5837.52281581 entropy T*S EENTRO = 0.01678726 eigenvalues EBANDS = -565.14616816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56885920 eV energy without entropy = -90.58564646 energy(sigma->0) = -90.57445495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) :-0.8798341E-03 (-0.2241129E-04) number of electron 49.9999991 magnetization augmentation part 2.0668750 magnetization Broyden mixing: rms(total) = 0.15932E-02 rms(broyden)= 0.15909E-02 rms(prec ) = 0.22559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9682 6.9843 3.3254 2.5576 2.0829 1.0740 1.0740 1.4120 1.1220 1.1220 0.9233 0.9702 0.9702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3098.13566342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08807448 PAW double counting = 5900.71053597 -5839.27775606 entropy T*S EENTRO = 0.01673130 eigenvalues EBANDS = -565.14686774 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56973903 eV energy without entropy = -90.58647033 energy(sigma->0) = -90.57531613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.3521905E-03 (-0.3847958E-05) number of electron 49.9999991 magnetization augmentation part 2.0669016 magnetization Broyden mixing: rms(total) = 0.13068E-02 rms(broyden)= 0.13067E-02 rms(prec ) = 0.17028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0044 7.3967 3.8262 2.6301 2.2800 1.6800 1.0283 1.0283 1.1025 1.1025 1.0723 1.0723 0.9069 0.9315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3098.08818025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08516498 PAW double counting = 5899.99349328 -5838.56056381 entropy T*S EENTRO = 0.01674466 eigenvalues EBANDS = -565.19195652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57009122 eV energy without entropy = -90.58683588 energy(sigma->0) = -90.57567277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) :-0.1388903E-03 (-0.2139502E-05) number of electron 49.9999991 magnetization augmentation part 2.0669030 magnetization Broyden mixing: rms(total) = 0.54734E-03 rms(broyden)= 0.54693E-03 rms(prec ) = 0.73419E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0054 7.4955 4.2390 2.5621 2.4046 1.8462 1.1041 1.1041 1.0953 0.9330 0.9554 1.1147 1.1147 1.0534 1.0534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3098.06909511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08447787 PAW double counting = 5899.85507911 -5838.42211930 entropy T*S EENTRO = 0.01675416 eigenvalues EBANDS = -565.21053329 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57023011 eV energy without entropy = -90.58698427 energy(sigma->0) = -90.57581483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.5833815E-04 (-0.1486960E-05) number of electron 49.9999991 magnetization augmentation part 2.0668994 magnetization Broyden mixing: rms(total) = 0.38045E-03 rms(broyden)= 0.37989E-03 rms(prec ) = 0.49611E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0124 7.7139 4.4233 2.6205 2.6205 1.0817 1.0817 1.6308 1.6308 1.1348 1.1348 1.1783 1.1783 0.9441 0.9441 0.8685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3098.06386926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08461928 PAW double counting = 5899.85773757 -5838.42509813 entropy T*S EENTRO = 0.01676433 eigenvalues EBANDS = -565.21564867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57028845 eV energy without entropy = -90.58705277 energy(sigma->0) = -90.57587656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.2860055E-04 (-0.5428335E-06) number of electron 49.9999991 magnetization augmentation part 2.0669301 magnetization Broyden mixing: rms(total) = 0.40730E-03 rms(broyden)= 0.40726E-03 rms(prec ) = 0.51007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0085 7.8291 4.7758 2.7653 2.7157 1.8121 1.8121 1.1139 1.1139 1.1581 1.1581 1.1431 1.1431 0.9272 0.9272 0.8970 0.8443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3098.06166660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08443752 PAW double counting = 5899.67182335 -5838.23919980 entropy T*S EENTRO = 0.01676048 eigenvalues EBANDS = -565.21767845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57031705 eV energy without entropy = -90.58707753 energy(sigma->0) = -90.57590387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.7423474E-05 (-0.1258882E-06) number of electron 49.9999991 magnetization augmentation part 2.0669301 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1129.54005525 -Hartree energ DENC = -3098.06576122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08465651 PAW double counting = 5899.77831689 -5838.34569367 entropy T*S EENTRO = 0.01675711 eigenvalues EBANDS = -565.21380654 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57032447 eV energy without entropy = -90.58708159 energy(sigma->0) = -90.57591018 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.5373 2 -79.7127 3 -79.5424 4 -79.7957 5 -93.0136 6 -93.0425 7 -93.1720 8 -93.3348 9 -39.5914 10 -39.5767 11 -39.5660 12 -39.4808 13 -39.7013 14 -39.6875 15 -40.6816 16 -39.9056 17 -39.8438 18 -40.7992 E-fermi : -5.6757 XC(G=0): -2.5766 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3194 2.00000 2 -23.7839 2.00000 3 -23.7028 2.00000 4 -23.1440 2.00000 5 -14.3068 2.00000 6 -13.0550 2.00000 7 -12.9874 2.00000 8 -11.0245 2.00000 9 -10.5579 2.00000 10 -9.9898 2.00000 11 -9.6007 2.00000 12 -9.2377 2.00000 13 -9.1951 2.00000 14 -8.9831 2.00000 15 -8.5741 2.00000 16 -8.4361 2.00000 17 -8.0580 2.00000 18 -7.5527 2.00000 19 -7.4553 2.00000 20 -7.1260 2.00000 21 -6.8118 2.00000 22 -6.6097 2.00000 23 -6.1551 2.00362 24 -6.0892 2.01277 25 -5.8351 1.97868 26 0.0628 0.00000 27 0.2186 0.00000 28 0.4156 0.00000 29 0.6422 0.00000 30 0.6857 0.00000 31 1.2710 0.00000 32 1.3892 0.00000 33 1.4382 0.00000 34 1.5717 0.00000 35 1.7323 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3198 2.00000 2 -23.7844 2.00000 3 -23.7032 2.00000 4 -23.1445 2.00000 5 -14.3070 2.00000 6 -13.0553 2.00000 7 -12.9879 2.00000 8 -11.0250 2.00000 9 -10.5574 2.00000 10 -9.9897 2.00000 11 -9.6020 2.00000 12 -9.2379 2.00000 13 -9.1961 2.00000 14 -8.9833 2.00000 15 -8.5746 2.00000 16 -8.4366 2.00000 17 -8.0584 2.00000 18 -7.5537 2.00000 19 -7.4563 2.00000 20 -7.1273 2.00000 21 -6.8129 2.00000 22 -6.6111 2.00000 23 -6.1561 2.00354 24 -6.0842 2.01390 25 -5.8423 1.99609 26 0.1035 0.00000 27 0.3648 0.00000 28 0.4370 0.00000 29 0.6057 0.00000 30 0.6610 0.00000 31 0.9888 0.00000 32 1.3476 0.00000 33 1.4691 0.00000 34 1.6312 0.00000 35 1.7441 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-204.92423 -0.14664 -0.09470 -0.62087 Local -1386.27430 -3533.90984 -1032.94878 133.02095 74.62488 1213.02550 n-local 13.82861 13.84554 15.78973 0.98137 1.01329 -1.07298 augment 7.77355 7.17581 7.71683 -0.03808 -0.14768 0.83814 Kinetic 753.91900 738.08321 753.23430 0.04708 0.21847 25.58325 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8829350 1.7003243 -4.3164976 -1.3069843 -0.3001186 3.0438078 in kB -4.6189732 2.7242210 -6.9157946 -2.0940206 -0.4808432 4.8767199 external PRESSURE = -2.9368489 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.363E+02 0.200E+03 0.679E+02 0.381E+02 -.218E+03 -.773E+02 -.174E+01 0.183E+02 0.931E+01 0.177E-03 0.321E-03 0.537E-03 -.108E+03 -.394E+02 0.174E+03 0.106E+03 0.410E+02 -.192E+03 0.201E+01 -.154E+01 0.187E+02 0.342E-03 0.358E-03 0.673E-03 0.621E+02 0.687E+02 -.188E+03 -.549E+02 -.742E+02 0.205E+03 -.717E+01 0.474E+01 -.170E+02 0.294E-03 -.212E-03 0.126E-02 0.937E+02 -.153E+03 0.247E+01 -.103E+03 0.161E+03 -.914E+01 0.950E+01 -.800E+01 0.664E+01 0.473E-03 0.488E-04 0.499E-03 0.121E+03 0.144E+03 -.164E+02 -.123E+03 -.146E+03 0.162E+02 0.216E+01 0.173E+01 0.214E+00 -.488E-03 0.903E-03 0.126E-02 -.177E+03 0.746E+02 0.426E+02 0.180E+03 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.5703244725 eV energy without entropy= -90.5870815867 energy(sigma->0) = -90.57591018 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.974 0.005 4.216 2 1.237 2.983 0.005 4.225 3 1.236 2.982 0.005 4.224 4 1.232 2.966 0.004 4.202 5 0.672 0.959 0.309 1.940 6 0.671 0.960 0.311 1.942 7 0.670 0.959 0.308 1.937 8 0.673 0.947 0.298 1.918 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.150 0.001 0.000 0.151 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.154 0.001 0.000 0.155 15 0.161 0.001 0.000 0.163 16 0.152 0.001 0.000 0.153 17 0.157 0.001 0.000 0.158 18 0.158 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.25 26.15 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 156.125 User time (sec): 155.265 System time (sec): 0.860 Elapsed time (sec): 156.346 Maximum memory used (kb): 888884. Average memory used (kb): N/A Minor page faults: 131293 Major page faults: 0 Voluntary context switches: 3127